{[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl})methylamine

• ChemBase编号: 429019
• 分子式: C26H30ClN5S
• 平均质量: 480.0679
• 单一同位素质量: 479.19104467
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CC1=CC[C@@H]2C([C@H]1C2)(C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H30ClN5S/c1-26(2)20-8-7-19(23(26)13-20)15-31(3)16-24-29-30-25(33-17-18-9-11-28-12-10-18)32(24)22-6-4-5-21(27)14-22/h4-7,9-12,14,20,23H,8,13,15-17H2,1-3H3/t20-,23-/m0/s1
• InChIKey: VXNXJIPBNUFSLR-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl})methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl})methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl){[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7646456
• LogD (pH = 7.4): 5.0598354
• Log P: 5.1495237
• 摩尔折射率: 149.8699 cm^3
• 极化性: 53.93806 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -6.52
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8